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Search term: MF = 'C_{22}H_{23}NO_{9}'
ChemSpider 2D Image | Diethyl 3-nitro-4-(4-phenylbutanoyl)-1,2-phenylene biscarbonate | C22H23NO9

Diethyl 3-nitro-4-(4-phenylbutanoyl)-1,2-phenylene biscarbonate

  • Molecular FormulaC22H23NO9
  • Average mass445.419 Da
  • Monoisotopic mass445.137268 Da
  • ChemSpider ID8336275

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Biscarbonate de diéthyle et de 3-nitro-4-(4-phénylbutanoyl)-1,2-phénylène [French] [ACD/IUPAC Name]
Carbonic acid, diethyl 3-nitro-4-(1-oxo-4-phenylbutyl)-1,2-phenylene ester [ACD/Index Name]
Diethyl 3-nitro-4-(4-phenylbutanoyl)-1,2-phenylene biscarbonate [ACD/IUPAC Name]
Diethyl-3-nitro-4-(4-phenylbutanoyl)-1,2-phenylenbiscarbonat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 236.5±33.5 °C
Index of Refraction: 1.558
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 610.60
ACD/KOC (pH 5.5): 3432.80
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 610.60
ACD/KOC (pH 7.4): 3432.80
Polar Surface Area: 134 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 347.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05606
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11599 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4200
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9699  (months      )
   Biowin4 (Primary Survey Model) :   3.0109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4825
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3967
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7769 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.124 (BCF = 133)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.021E+007  hours   (2.925E+006 days)
    Half-Life from Model Lake : 7.659E+008  hours   (3.191E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           17.4         1000       
   Water     8.19            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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